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HoEr3Ir4

Alexandria ALEX

Alex-ID: agm017298504 · 空间群: I4/mmm (#139)

基础信息

化学式
HoEr3Ir4
Alex-ID
agm017298504
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
157.29
ų
晶胞参数 a
7.5226
Å
晶胞参数 b
7.5226
Å
晶胞参数 c
7.5226
Å
α 角
142.42
°
β 角
142.42
°
γ 角
54.20
°

组成

元素组成(原子分数)
组成信息
化学式
HoEr3Ir4
Ho
1.00 · 12.5%
Er
3.00 · 37.5%
Ir
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.8745
eV/atom
校正后总能量
-60.7070
eV
原始总能量
-60.7070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
4.2025
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1590_spg1

分解产物

HoEr5Ir6 HoEr2Ir3

计算时间

2024-11-14 23:47:26.347716

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017298504).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017298504
data_agm017298504
_cell_length_a     7.52259
_cell_length_b     7.52259
_cell_length_c     7.52259
_cell_angle_alpha  142.41704
_cell_angle_beta   142.41704
_cell_angle_gamma  54.20110
_cell_volume       157.29027
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.25011 0.25011 0.00000 1.00000
  Er3 Er 0.74989 0.74989 0.00000 1.00000
  Ir1 Ir 0.87465 0.37465 0.50000 1.00000
  Ir2 Ir 0.12535 0.62535 0.50000 1.00000
  Ir3 Ir 0.62535 0.12535 0.50000 1.00000
  Ir4 Ir 0.37465 0.87465 0.50000 1.00000
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